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	hartrees
Energy at 0K	-234.354540
Energy at 298.15K	-234.364304
HF Energy	-234.077941
Nuclear repulsion energy	211.959184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3118	7.88
2	A	3185	3033	0.65
3	A	3172	3021	38.31
4	A	3120	2972	25.38
5	A	3049	2904	6.95
6	A	1712	1630	5.61
7	A	1506	1434	3.34
8	A	1473	1402	1.83
9	A	1384	1318	0.30
10	A	1334	1271	0.78
11	A	1256	1196	0.02
12	A	1101	1048	0.08
13	A	1047	998	2.08
14	A	1029	980	11.14
15	A	961	915	0.07
16	A	939	895	21.97
17	A	792	755	0.14
18	A	636	606	7.62
19	A	419	399	0.06
20	A	352	335	0.12
21	A	101	96	0.05
22	A	76	72	0.03
23	B	3274	3118	27.47
24	B	3185	3033	8.77
25	B	3171	3020	13.02
26	B	3102	2955	5.72
27	B	3054	2909	41.50
28	B	1715	1633	21.76
29	B	1517	1445	7.96
30	B	1475	1405	0.09
31	B	1341	1277	0.54
32	B	1323	1260	0.34
33	B	1287	1226	3.66
34	B	1194	1137	1.76
35	B	1032	983	32.93
36	B	973	927	3.68
37	B	944	899	0.21
38	B	940	895	74.56
39	B	664	633	24.01
40	B	440	419	1.54
41	B	220	209	0.23
42	B	116	111	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.298
C2	0.423	-0.645	-0.298
C3	0.423	1.886	-0.340
C4	-0.423	-1.886	-0.340
C5	0.438	2.836	0.602
C6	-0.438	-2.836	0.602
H7	-1.088	0.627	-1.170
H8	-1.062	0.661	0.590
H9	1.088	-0.627	-1.170
H10	1.062	-0.661	0.590
H11	1.073	1.994	-1.207
H12	-1.073	-1.994	-1.207
H13	1.076	3.707	0.519
H14	-0.192	2.768	1.483
H15	-1.076	-3.707	0.519
H16	0.192	-2.768	1.483

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5426	1.5018	2.5311	2.5198	3.5953	1.0973	1.0942	2.1593	2.1677	2.2095	2.8657	3.5058	2.7805	4.4764	3.8985
C2	1.5426		2.5311	1.5018	3.5953	2.5198	2.1593	2.1677	1.0973	1.0942	2.8657	2.2095	4.4764	3.8985	3.5058	2.7805
C3	1.5018	2.5311		3.8648	1.3384	4.8908	2.1343	2.1381	2.7286	2.7855	1.0888	4.2468	2.1177	2.1170	5.8537	5.0034
C4	2.5311	1.5018	3.8648		4.8908	1.3384	2.7286	2.7855	2.1343	2.1381	4.2468	1.0888	5.8537	5.0034	2.1177	2.1170
C5	2.5198	3.5953	1.3384	4.8908		5.7386	3.2168	2.6422	3.9439	3.5518	2.0943	5.3738	1.0833	1.0851	6.7163	5.6778
C6	3.5953	2.5198	4.8908	1.3384	5.7386		3.9439	3.5518	3.2168	2.6422	5.3738	2.0943	6.7163	5.6778	1.0833	1.0851
H7	1.0973	2.1593	2.1343	2.7286	3.2168	3.9439		1.7603	2.5122	3.0629	2.5571	2.6210	4.1262	3.5249	4.6520	4.4949
H8	1.0942	2.1677	2.1381	2.7855	2.6422	3.5518	1.7603		3.0629	2.5022	3.0927	3.2056	3.7227	2.4486	4.3686	3.7586
H9	2.1593	1.0973	2.7286	2.1343	3.9439	3.2168	2.5122	3.0629		1.7603	2.6210	2.5571	4.6520	4.4949	4.1262	3.5249
H10	2.1677	1.0942	2.7855	2.1381	3.5518	2.6422	3.0629	2.5022	1.7603		3.2056	3.0927	4.3686	3.7586	3.7227	2.4486
H11	2.2095	2.8657	1.0888	4.2468	2.0943	5.3738	2.5571	3.0927	2.6210	3.2056		4.5277	2.4328	3.0720	6.3323	5.5395
H12	2.8657	2.2095	4.2468	1.0888	5.3738	2.0943	2.6210	3.2056	2.5571	3.0927	4.5277		6.3323	5.5395	2.4328	3.0720
H13	3.5058	4.4764	2.1177	5.8537	1.0833	6.7163	4.1262	3.7227	4.6520	4.3686	2.4328	6.3323		1.8490	7.7205	6.6060
H14	2.7805	3.8985	2.1170	5.0034	1.0851	5.6778	3.5249	2.4486	4.4949	3.7586	3.0720	5.5395	1.8490		6.6060	5.5492
H15	4.4764	3.5058	5.8537	2.1177	6.7163	1.0833	4.6520	4.3686	4.1262	3.7227	6.3323	2.4328	7.7205	6.6060		1.8490
H16	3.8985	2.7805	5.0034	2.1170	5.6778	1.0851	4.4949	3.7586	3.5249	2.4486	5.5395	3.0720	6.6060	5.5492	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.476	C1	C2	H9	108.590
C1	C2	H10	109.413	C1	C3	C5	124.940
C1	C3	H11	116.142	C2	C1	C3	112.476
C2	C1	H7	108.590	C2	C1	H8	109.413
C2	C4	C6	124.940	C2	C4	H12	116.142
C3	C1	H7	109.415	C3	C1	H8	109.897
C3	C5	H13	121.606	C3	C5	H14	121.386
C4	C2	H9	109.415	C4	C2	H10	109.897
C4	C6	H15	121.606	C4	C6	H16	121.386
C5	C3	H11	118.914	C6	C4	H12	118.914
H7	C1	H8	106.885	H9	C2	H10	106.885
H13	C5	H14	117.007	H15	C6	H16	117.007

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.410
2	C	-0.410
3	C	0.136
4	C	0.136
5	C	-0.404
6	C	-0.404
7	H	0.146
8	H	0.144
9	H	0.146
10	H	0.144
11	H	0.125
12	H	0.125
13	H	0.134
14	H	0.129
15	H	0.134
16	H	0.129

	x	y	z	Total
	0.000	0.000	-0.246	0.246
CHELPG
AIM
ESP

	x	y	z
x	8.685	1.031	0.000
y	1.031	13.911	0.000
z	0.000	0.000	10.182

<r²>	255.380
(<r²>)^1/2	15.981

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)